GENERAL INFO

Title: 000074465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.534140799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2747 1.1574 1.5658 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2917 -79.7931 -89.4293 3.6606 2.6077 -1.5731

JOB |

Energies

Energy Value Units
SCF Done: -616.534135239 Eh
Zero-point correction 0.248988 Eh
Thermal correction to Energy 0.263756 Eh
Thermal correction to Enthalpy 0.264701 Eh
Thermal correction to Gibbs Free Energy 0.206776 Eh
Sum of electronic and zero-point Energies -616.285148 Eh
Sum of electronic and thermal Energies -616.270379 Eh
Sum of electronic and thermal Enthalpies -616.269435 Eh
Sum of electronic and thermal Free Energies -616.327359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1319 -1.6387 1.0793 1.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6108 -82.3234 -87.5301 2.8892 -0.7742 4.4603

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